Geometry & MOs

Info

ID:	378802
PubChem CID:	134224902
Reduced:	SO3F4N7H19C20 (1)
Stoich.:	AB3C4D7E19F20 (1)
Weight, g/mol:	486.109722
ΔH_f, kcal/mol:	-196.59
Dipole, Da:	6.5
IP(EA), eV:	-8.99(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide

Drug info:

PubChemData

Smile

C1CC1S(=O)(=O)N2CC(C2)(C(=O)NCC(F)(F)F)NC3=NC(=NC=C3F)C4=CNC5=C4C=CC=N5

DOS

IR

Vibrations